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    Esmethadone Hydrochloride

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    PharmaCompass
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    2D Structure
    Also known as: D-methadone hydrochloride, Dextromethadone hydrochloride, 15284-15-8, 1q1yxa5gyg, Esmethadone hydrochloride [usan], 3-heptanone, 6-(dimethylamino)-4,4-diphenyl-, hydrochloride, (s)-
    Molecular Formula
    C21H28ClNO
    Molecular Weight
    345.9  g/mol
    InChI Key
    FJQXCDYVZAHXNS-LMOVPXPDSA-N
    FDA UNII
    1Q1YXA5GYG
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (6S)-6-(dimethylamino)-4,4-diphenylheptan-3-one;hydrochloride
    2.1.2 InChI
    InChI=1S/C21H27NO.ClH/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6-15,17H,5,16H2,1-4H3;1H/t17-;/m0./s1
    2.1.3 InChI Key
    FJQXCDYVZAHXNS-LMOVPXPDSA-N
    2.1.4 Canonical SMILES
    CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2.Cl
    2.1.5 Isomeric SMILES
    CCC(=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2.Cl
    2.2 Other Identifiers
    2.2.1 UNII
    1Q1YXA5GYG
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. D-methadone Hydrochloride

    2. Dextromethadone Hydrochloride

    3. 15284-15-8

    4. 1q1yxa5gyg

    5. Esmethadone Hydrochloride [usan]

    6. 3-heptanone, 6-(dimethylamino)-4,4-diphenyl-, Hydrochloride, (s)-

    7. (s)-methadone Hydrochloride

    8. D-amidone Hydrochloride

    9. D-dolophine Hydrochloride

    10. S-methadone Hydrochloride

    11. Unii-1q1yxa5gyg

    12. Esmethadone Hydrochloride

    13. Schembl6055296

    14. Rel-1017 Hydrochloride

    15. Methadone Hydrochloride, (s)-

    16. J-501701

    17. (6s)-6-(dimethylamino)-4,4-diphenyl-3-heptanone Hcl

    18. (r)-dimethyl(1-methyl-4-oxo-3,3-diphenylhexyl)ammoniumchloride

    19. 3-heptanone, 6-(dimethylamino)-4,4-diphenyl-, Hydrochloride, (6s)-

    20. (6s)-6-(dimethylamino)-4,4-diphenylheptan-3-one, Hydrochloride (1:1)

    21. 3-heptanone, 6-(dimethylamino)-4,4-diphenyl-, Hydrochloride (1:1), (6s)-

    22. 1082648-41-6

    2.4 Create Date
    2007-12-05
    3 Chemical and Physical Properties
    Molecular Weight 345.9 g/mol
    Molecular Formula C21H28ClNO
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count7
    Exact Mass345.1859422 g/mol
    Monoisotopic Mass345.1859422 g/mol
    Topological Polar Surface Area20.3 Ų
    Heavy Atom Count24
    Formal Charge0
    Complexity346
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2